USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 28:sc= 0.548 USER MOD Set 1.2: A 29 CYS SG : rot 79:sc= 0.597 USER MOD Set 2.1: A 4 CYS SG : rot -26:sc= 1.61 USER MOD Set 2.2: A 19 CYS SG : rot 174:sc= 0.133 USER MOD Set 3.1: A 2 CYS SG : rot 28:sc= 0.361! USER MOD Set 3.2: A 30 CYS SG : rot -137:sc= -1.07! USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.141 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 120:sc= -0.0513 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.23 K(o=-0.23,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.297 3.139 -4.339 1.00 0.00 N ATOM 2 CA ALA A 1 -4.171 2.204 -4.057 1.00 0.00 C ATOM 3 C ALA A 1 -4.622 0.774 -4.333 1.00 0.00 C ATOM 4 O ALA A 1 -5.811 0.514 -4.519 1.00 0.00 O ATOM 5 CB ALA A 1 -3.747 2.346 -2.594 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.067 3.719 -5.171 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.163 2.594 -4.526 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.448 3.758 -3.517 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.323 2.443 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.924 1.663 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.425 3.370 -2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.590 2.106 -1.946 1.00 0.00 H new ATOM 13 N CYS A 2 -3.667 -0.151 -4.357 1.00 0.00 N ATOM 14 CA CYS A 2 -3.975 -1.556 -4.611 1.00 0.00 C ATOM 15 C CYS A 2 -2.932 -2.453 -3.955 1.00 0.00 C ATOM 16 O CYS A 2 -1.816 -2.015 -3.671 1.00 0.00 O ATOM 17 CB CYS A 2 -4.000 -1.821 -6.119 1.00 0.00 C ATOM 18 SG CYS A 2 -2.311 -1.792 -6.768 1.00 0.00 S ATOM 0 H CYS A 2 -2.678 0.045 -4.205 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.954 -1.779 -4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.462 -2.788 -6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.606 -1.067 -6.621 1.00 0.00 H new ATOM 0 HG CYS A 2 -1.479 -2.134 -5.829 1.00 0.00 H new ATOM 24 N TYR A 3 -3.294 -3.715 -3.720 1.00 0.00 N ATOM 25 CA TYR A 3 -2.370 -4.665 -3.101 1.00 0.00 C ATOM 26 C TYR A 3 -2.479 -6.034 -3.762 1.00 0.00 C ATOM 27 O TYR A 3 -2.917 -7.008 -3.153 1.00 0.00 O ATOM 28 CB TYR A 3 -2.670 -4.783 -1.611 1.00 0.00 C ATOM 29 CG TYR A 3 -4.123 -5.153 -1.421 1.00 0.00 C ATOM 30 CD1 TYR A 3 -5.116 -4.178 -1.578 1.00 0.00 C ATOM 31 CD2 TYR A 3 -4.479 -6.469 -1.090 1.00 0.00 C ATOM 32 CE1 TYR A 3 -6.463 -4.517 -1.406 1.00 0.00 C ATOM 33 CE2 TYR A 3 -5.827 -6.804 -0.918 1.00 0.00 C ATOM 34 CZ TYR A 3 -6.819 -5.830 -1.078 1.00 0.00 C ATOM 35 OH TYR A 3 -8.148 -6.162 -0.910 1.00 0.00 O ATOM 0 H TYR A 3 -4.211 -4.100 -3.946 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.353 -4.297 -3.237 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.028 -5.539 -1.158 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.455 -3.840 -1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.842 -3.165 -1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.714 -7.222 -0.968 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.228 -3.765 -1.527 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.102 -7.816 -0.661 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.222 -7.113 -0.686 1.00 0.00 H new ATOM 45 N CYS A 4 -2.036 -6.090 -5.006 1.00 0.00 N ATOM 46 CA CYS A 4 -2.026 -7.321 -5.786 1.00 0.00 C ATOM 47 C CYS A 4 -0.884 -7.229 -6.783 1.00 0.00 C ATOM 48 O CYS A 4 -0.179 -6.225 -6.809 1.00 0.00 O ATOM 49 CB CYS A 4 -3.361 -7.580 -6.493 1.00 0.00 C ATOM 50 SG CYS A 4 -4.259 -8.912 -5.631 1.00 0.00 S ATOM 0 H CYS A 4 -1.671 -5.281 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.881 -8.168 -5.116 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.961 -6.670 -6.504 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.186 -7.859 -7.532 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.410 -9.676 -5.010 1.00 0.00 H new ATOM 56 N ARG A 5 -0.686 -8.263 -7.587 1.00 0.00 N ATOM 57 CA ARG A 5 0.402 -8.243 -8.564 1.00 0.00 C ATOM 58 C ARG A 5 -0.118 -7.792 -9.884 1.00 0.00 C ATOM 59 O ARG A 5 -0.995 -8.405 -10.494 1.00 0.00 O ATOM 60 CB ARG A 5 0.975 -9.647 -8.751 1.00 0.00 C ATOM 61 CG ARG A 5 2.012 -9.688 -9.879 1.00 0.00 C ATOM 62 CD ARG A 5 2.586 -11.099 -9.958 1.00 0.00 C ATOM 63 NE ARG A 5 3.546 -11.195 -11.054 1.00 0.00 N ATOM 64 CZ ARG A 5 4.833 -10.902 -10.880 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.266 -10.532 -9.707 1.00 0.00 N ATOM 66 NH2 ARG A 5 5.662 -10.994 -11.883 1.00 0.00 N ATOM 0 H ARG A 5 -1.250 -9.113 -7.587 1.00 0.00 H new ATOM 0 HA ARG A 5 1.174 -7.566 -8.198 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.435 -9.980 -7.821 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.167 -10.344 -8.974 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.551 -9.413 -10.828 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.806 -8.966 -9.690 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.072 -11.354 -9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.781 -11.819 -10.107 1.00 0.00 H new ATOM 0 HE ARG A 5 3.223 -11.493 -11.974 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.618 -10.467 -8.922 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.252 -10.308 -9.575 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.324 -11.290 -12.799 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.648 -10.770 -11.752 1.00 0.00 H new ATOM 80 N ILE A 6 0.494 -6.748 -10.329 1.00 0.00 N ATOM 81 CA ILE A 6 0.222 -6.174 -11.594 1.00 0.00 C ATOM 82 C ILE A 6 1.402 -6.618 -12.416 1.00 0.00 C ATOM 83 O ILE A 6 2.435 -6.975 -11.850 1.00 0.00 O ATOM 84 CB ILE A 6 0.156 -4.636 -11.467 1.00 0.00 C ATOM 85 CG1 ILE A 6 1.010 -4.177 -10.270 1.00 0.00 C ATOM 86 CG2 ILE A 6 -1.294 -4.168 -11.280 1.00 0.00 C ATOM 87 CD1 ILE A 6 0.411 -4.595 -8.907 1.00 0.00 C ATOM 0 H ILE A 6 1.219 -6.259 -9.804 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.730 -6.475 -12.032 1.00 0.00 H new ATOM 0 HB ILE A 6 0.546 -4.195 -12.384 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.012 -4.595 -10.364 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.113 -3.092 -10.298 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.317 -3.082 -11.193 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.889 -4.476 -12.140 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.706 -4.614 -10.375 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.057 -4.243 -8.103 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.580 -4.155 -8.795 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.333 -5.681 -8.861 1.00 0.00 H new ATOM 99 N PRO A 7 1.299 -6.644 -13.686 1.00 0.00 N ATOM 100 CA PRO A 7 2.431 -7.089 -14.538 1.00 0.00 C ATOM 101 C PRO A 7 3.656 -6.190 -14.377 1.00 0.00 C ATOM 102 O PRO A 7 4.505 -6.099 -15.265 1.00 0.00 O ATOM 103 CB PRO A 7 1.850 -7.048 -15.953 1.00 0.00 C ATOM 104 CG PRO A 7 0.650 -6.154 -15.869 1.00 0.00 C ATOM 105 CD PRO A 7 0.112 -6.274 -14.457 1.00 0.00 C ATOM 0 HA PRO A 7 2.799 -8.080 -14.272 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.579 -6.660 -16.665 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.573 -8.046 -16.292 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.920 -5.122 -16.093 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.105 -6.451 -16.597 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.320 -5.336 -14.108 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.669 -7.031 -14.385 1.00 0.00 H new ATOM 113 N ALA A 8 3.727 -5.540 -13.224 1.00 0.00 N ATOM 114 CA ALA A 8 4.815 -4.655 -12.895 1.00 0.00 C ATOM 115 C ALA A 8 4.950 -4.558 -11.402 1.00 0.00 C ATOM 116 O ALA A 8 4.126 -3.925 -10.758 1.00 0.00 O ATOM 117 CB ALA A 8 4.493 -3.266 -13.397 1.00 0.00 C ATOM 0 H ALA A 8 3.022 -5.618 -12.491 1.00 0.00 H new ATOM 0 HA ALA A 8 5.730 -5.039 -13.346 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.313 -2.591 -13.151 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.357 -3.292 -14.478 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.577 -2.912 -12.924 1.00 0.00 H new ATOM 123 N CYS A 9 5.985 -5.128 -10.823 1.00 0.00 N ATOM 124 CA CYS A 9 6.113 -4.985 -9.395 1.00 0.00 C ATOM 125 C CYS A 9 6.284 -3.506 -9.116 1.00 0.00 C ATOM 126 O CYS A 9 7.360 -2.942 -9.307 1.00 0.00 O ATOM 127 CB CYS A 9 7.277 -5.806 -8.845 1.00 0.00 C ATOM 128 SG CYS A 9 6.851 -6.394 -7.183 1.00 0.00 S ATOM 0 H CYS A 9 6.713 -5.667 -11.291 1.00 0.00 H new ATOM 0 HA CYS A 9 5.226 -5.368 -8.891 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.485 -6.651 -9.501 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.182 -5.199 -8.809 1.00 0.00 H new ATOM 0 HG CYS A 9 5.560 -6.513 -7.082 1.00 0.00 H new ATOM 134 N ILE A 10 5.191 -2.872 -8.730 1.00 0.00 N ATOM 135 CA ILE A 10 5.216 -1.448 -8.510 1.00 0.00 C ATOM 136 C ILE A 10 6.130 -1.082 -7.338 1.00 0.00 C ATOM 137 O ILE A 10 6.899 -0.126 -7.430 1.00 0.00 O ATOM 138 CB ILE A 10 3.805 -0.916 -8.258 1.00 0.00 C ATOM 139 CG1 ILE A 10 2.991 -1.044 -9.542 1.00 0.00 C ATOM 140 CG2 ILE A 10 3.872 0.562 -7.857 1.00 0.00 C ATOM 141 CD1 ILE A 10 1.519 -0.797 -9.233 1.00 0.00 C ATOM 0 H ILE A 10 4.289 -3.319 -8.566 1.00 0.00 H new ATOM 0 HA ILE A 10 5.614 -0.983 -9.412 1.00 0.00 H new ATOM 0 HB ILE A 10 3.339 -1.489 -7.456 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.344 -0.327 -10.283 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.122 -2.037 -9.972 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.864 0.937 -7.679 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.464 0.666 -6.948 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.336 1.136 -8.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.935 -0.888 -10.149 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.171 -1.532 -8.507 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.397 0.205 -8.822 1.00 0.00 H new ATOM 153 N ALA A 11 6.054 -1.829 -6.244 1.00 0.00 N ATOM 154 CA ALA A 11 6.899 -1.534 -5.088 1.00 0.00 C ATOM 155 C ALA A 11 8.323 -2.025 -5.309 1.00 0.00 C ATOM 156 O ALA A 11 9.255 -1.558 -4.655 1.00 0.00 O ATOM 157 CB ALA A 11 6.347 -2.202 -3.830 1.00 0.00 C ATOM 0 H ALA A 11 5.430 -2.628 -6.130 1.00 0.00 H new ATOM 0 HA ALA A 11 6.903 -0.451 -4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.991 -1.969 -2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.341 -1.832 -3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.315 -3.282 -3.976 1.00 0.00 H new ATOM 163 N GLY A 12 8.488 -2.986 -6.209 1.00 0.00 N ATOM 164 CA GLY A 12 9.813 -3.535 -6.461 1.00 0.00 C ATOM 165 C GLY A 12 10.286 -4.282 -5.221 1.00 0.00 C ATOM 166 O GLY A 12 11.480 -4.339 -4.927 1.00 0.00 O ATOM 0 H GLY A 12 7.738 -3.394 -6.766 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.785 -4.208 -7.318 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.511 -2.735 -6.707 1.00 0.00 H new ATOM 170 N GLU A 13 9.321 -4.837 -4.488 1.00 0.00 N ATOM 171 CA GLU A 13 9.600 -5.573 -3.254 1.00 0.00 C ATOM 172 C GLU A 13 9.569 -7.074 -3.486 1.00 0.00 C ATOM 173 O GLU A 13 9.412 -7.545 -4.612 1.00 0.00 O ATOM 174 CB GLU A 13 8.563 -5.208 -2.182 1.00 0.00 C ATOM 175 CG GLU A 13 8.856 -3.819 -1.645 1.00 0.00 C ATOM 176 CD GLU A 13 7.880 -3.465 -0.529 1.00 0.00 C ATOM 177 OE1 GLU A 13 7.192 -4.356 -0.067 1.00 0.00 O ATOM 178 OE2 GLU A 13 7.851 -2.308 -0.138 1.00 0.00 O ATOM 0 H GLU A 13 8.331 -4.790 -4.730 1.00 0.00 H new ATOM 0 HA GLU A 13 10.599 -5.294 -2.919 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.559 -5.241 -2.606 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.591 -5.936 -1.371 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.879 -3.775 -1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.780 -3.087 -2.449 1.00 0.00 H new ATOM 185 N ARG A 14 9.727 -7.820 -2.395 1.00 0.00 N ATOM 186 CA ARG A 14 9.727 -9.276 -2.449 1.00 0.00 C ATOM 187 C ARG A 14 8.375 -9.807 -2.001 1.00 0.00 C ATOM 188 O ARG A 14 7.740 -9.248 -1.108 1.00 0.00 O ATOM 189 CB ARG A 14 10.811 -9.832 -1.528 1.00 0.00 C ATOM 190 CG ARG A 14 12.191 -9.421 -2.047 1.00 0.00 C ATOM 191 CD ARG A 14 13.267 -9.876 -1.057 1.00 0.00 C ATOM 192 NE ARG A 14 13.300 -11.334 -0.976 1.00 0.00 N ATOM 193 CZ ARG A 14 14.059 -11.957 -0.079 1.00 0.00 C ATOM 194 NH1 ARG A 14 14.785 -11.265 0.757 1.00 0.00 N ATOM 195 NH2 ARG A 14 14.078 -13.262 -0.032 1.00 0.00 N ATOM 0 H ARG A 14 9.857 -7.436 -1.459 1.00 0.00 H new ATOM 0 HA ARG A 14 9.924 -9.590 -3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.667 -9.458 -0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.739 -10.919 -1.480 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.371 -9.867 -3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.235 -8.340 -2.176 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.241 -9.501 -1.371 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.065 -9.455 -0.072 1.00 0.00 H new ATOM 0 HE ARG A 14 12.731 -11.884 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.770 -10.246 0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.367 -11.744 1.445 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.511 -13.804 -0.684 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.660 -13.739 0.656 1.00 0.00 H new ATOM 209 N ARG A 15 7.939 -10.879 -2.640 1.00 0.00 N ATOM 210 CA ARG A 15 6.654 -11.479 -2.318 1.00 0.00 C ATOM 211 C ARG A 15 6.697 -12.109 -0.927 1.00 0.00 C ATOM 212 O ARG A 15 7.703 -12.701 -0.537 1.00 0.00 O ATOM 213 CB ARG A 15 6.308 -12.581 -3.348 1.00 0.00 C ATOM 214 CG ARG A 15 6.876 -12.234 -4.745 1.00 0.00 C ATOM 215 CD ARG A 15 8.220 -12.943 -4.963 1.00 0.00 C ATOM 216 NE ARG A 15 8.738 -12.639 -6.293 1.00 0.00 N ATOM 217 CZ ARG A 15 9.360 -11.491 -6.543 1.00 0.00 C ATOM 218 NH1 ARG A 15 9.496 -10.603 -5.599 1.00 0.00 N ATOM 219 NH2 ARG A 15 9.826 -11.252 -7.739 1.00 0.00 N ATOM 0 H ARG A 15 8.454 -11.351 -3.383 1.00 0.00 H new ATOM 0 HA ARG A 15 5.897 -10.696 -2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.713 -13.536 -3.014 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.226 -12.698 -3.410 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.169 -12.535 -5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.007 -11.156 -4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.935 -12.625 -4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.094 -14.020 -4.851 1.00 0.00 H new ATOM 0 HE ARG A 15 8.621 -13.319 -7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.125 -10.788 -4.667 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.973 -9.723 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.712 -11.945 -8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.304 -10.372 -7.934 1.00 0.00 H new ATOM 233 N TYR A 16 5.598 -11.992 -0.189 1.00 0.00 N ATOM 234 CA TYR A 16 5.521 -12.575 1.149 1.00 0.00 C ATOM 235 C TYR A 16 4.095 -13.004 1.473 1.00 0.00 C ATOM 236 O TYR A 16 3.643 -14.067 1.048 1.00 0.00 O ATOM 237 CB TYR A 16 6.012 -11.562 2.184 1.00 0.00 C ATOM 238 CG TYR A 16 5.838 -12.137 3.574 1.00 0.00 C ATOM 239 CD1 TYR A 16 6.623 -13.223 3.982 1.00 0.00 C ATOM 240 CD2 TYR A 16 4.891 -11.590 4.452 1.00 0.00 C ATOM 241 CE1 TYR A 16 6.462 -13.760 5.266 1.00 0.00 C ATOM 242 CE2 TYR A 16 4.732 -12.128 5.733 1.00 0.00 C ATOM 243 CZ TYR A 16 5.515 -13.213 6.141 1.00 0.00 C ATOM 244 OH TYR A 16 5.354 -13.743 7.404 1.00 0.00 O ATOM 0 H TYR A 16 4.754 -11.504 -0.490 1.00 0.00 H new ATOM 0 HA TYR A 16 6.158 -13.459 1.179 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.061 -11.323 2.006 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.453 -10.631 2.091 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.352 -13.646 3.307 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.284 -10.753 4.139 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.068 -14.596 5.581 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.003 -11.705 6.409 1.00 0.00 H new ATOM 0 HH TYR A 16 4.657 -13.246 7.881 1.00 0.00 H new ATOM 254 N GLY A 17 3.387 -12.161 2.221 1.00 0.00 N ATOM 255 CA GLY A 17 2.006 -12.451 2.584 1.00 0.00 C ATOM 256 C GLY A 17 1.095 -12.119 1.414 1.00 0.00 C ATOM 257 O GLY A 17 0.328 -11.158 1.457 1.00 0.00 O ATOM 0 H GLY A 17 3.745 -11.278 2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.902 -13.502 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.719 -11.868 3.459 1.00 0.00 H new ATOM 261 N THR A 18 1.219 -12.908 0.354 1.00 0.00 N ATOM 262 CA THR A 18 0.438 -12.688 -0.854 1.00 0.00 C ATOM 263 C THR A 18 -0.978 -13.246 -0.729 1.00 0.00 C ATOM 264 O THR A 18 -1.272 -14.038 0.165 1.00 0.00 O ATOM 265 CB THR A 18 1.130 -13.354 -2.041 1.00 0.00 C ATOM 266 OG1 THR A 18 0.849 -14.744 -2.031 1.00 0.00 O ATOM 267 CG2 THR A 18 2.639 -13.141 -1.949 1.00 0.00 C ATOM 0 H THR A 18 1.853 -13.706 0.308 1.00 0.00 H new ATOM 0 HA THR A 18 0.367 -11.611 -1.006 1.00 0.00 H new ATOM 0 HB THR A 18 0.761 -12.911 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.388 -14.991 -2.860 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.126 -13.619 -2.799 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.857 -12.073 -1.959 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.013 -13.579 -1.023 1.00 0.00 H new ATOM 275 N CYS A 19 -1.844 -12.827 -1.652 1.00 0.00 N ATOM 276 CA CYS A 19 -3.231 -13.281 -1.680 1.00 0.00 C ATOM 277 C CYS A 19 -3.377 -14.375 -2.730 1.00 0.00 C ATOM 278 O CYS A 19 -2.793 -14.287 -3.810 1.00 0.00 O ATOM 279 CB CYS A 19 -4.167 -12.110 -2.024 1.00 0.00 C ATOM 280 SG CYS A 19 -3.594 -11.264 -3.525 1.00 0.00 S ATOM 0 H CYS A 19 -1.605 -12.169 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.501 -13.670 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.182 -12.478 -2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.201 -11.406 -1.192 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.467 -10.367 -3.878 1.00 0.00 H new ATOM 286 N ILE A 20 -4.143 -15.412 -2.411 1.00 0.00 N ATOM 287 CA ILE A 20 -4.328 -16.514 -3.345 1.00 0.00 C ATOM 288 C ILE A 20 -5.334 -16.131 -4.422 1.00 0.00 C ATOM 289 O ILE A 20 -6.472 -15.768 -4.126 1.00 0.00 O ATOM 290 CB ILE A 20 -4.823 -17.756 -2.601 1.00 0.00 C ATOM 291 CG1 ILE A 20 -3.969 -17.979 -1.346 1.00 0.00 C ATOM 292 CG2 ILE A 20 -4.722 -18.978 -3.518 1.00 0.00 C ATOM 293 CD1 ILE A 20 -2.480 -17.996 -1.714 1.00 0.00 C ATOM 0 H ILE A 20 -4.639 -15.512 -1.526 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.369 -16.734 -3.815 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.863 -17.611 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.163 -17.189 -0.620 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.245 -18.921 -0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.075 -19.862 -2.987 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.335 -18.819 -4.405 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.684 -19.124 -3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.885 -18.155 -0.815 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.289 -18.802 -2.423 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.206 -17.043 -2.167 1.00 0.00 H new ATOM 305 N TYR A 21 -4.901 -16.211 -5.676 1.00 0.00 N ATOM 306 CA TYR A 21 -5.762 -15.867 -6.801 1.00 0.00 C ATOM 307 C TYR A 21 -5.330 -16.618 -8.056 1.00 0.00 C ATOM 308 O TYR A 21 -4.158 -16.591 -8.433 1.00 0.00 O ATOM 309 CB TYR A 21 -5.700 -14.361 -7.056 1.00 0.00 C ATOM 310 CG TYR A 21 -6.644 -13.998 -8.177 1.00 0.00 C ATOM 311 CD1 TYR A 21 -8.021 -13.921 -7.934 1.00 0.00 C ATOM 312 CD2 TYR A 21 -6.145 -13.736 -9.459 1.00 0.00 C ATOM 313 CE1 TYR A 21 -8.897 -13.581 -8.972 1.00 0.00 C ATOM 314 CE2 TYR A 21 -7.020 -13.398 -10.496 1.00 0.00 C ATOM 315 CZ TYR A 21 -8.396 -13.320 -10.252 1.00 0.00 C ATOM 316 OH TYR A 21 -9.261 -12.985 -11.276 1.00 0.00 O ATOM 0 H TYR A 21 -3.962 -16.510 -5.938 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.785 -16.154 -6.557 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.969 -13.817 -6.150 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.683 -14.067 -7.314 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.407 -14.124 -6.946 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.083 -13.795 -9.647 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.959 -13.520 -8.785 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.634 -13.197 -11.485 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.751 -12.835 -12.099 1.00 0.00 H new ATOM 326 N GLN A 22 -6.282 -17.281 -8.700 1.00 0.00 N ATOM 327 CA GLN A 22 -5.991 -18.032 -9.916 1.00 0.00 C ATOM 328 C GLN A 22 -4.813 -18.982 -9.682 1.00 0.00 C ATOM 329 O GLN A 22 -4.257 -19.547 -10.622 1.00 0.00 O ATOM 330 CB GLN A 22 -5.665 -17.055 -11.057 1.00 0.00 C ATOM 331 CG GLN A 22 -5.896 -17.724 -12.417 1.00 0.00 C ATOM 332 CD GLN A 22 -7.388 -17.946 -12.644 1.00 0.00 C ATOM 333 OE1 GLN A 22 -8.199 -17.072 -12.341 1.00 0.00 O ATOM 334 NE2 GLN A 22 -7.799 -19.072 -13.160 1.00 0.00 N ATOM 0 H GLN A 22 -7.257 -17.315 -8.403 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.864 -18.624 -10.189 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.289 -16.165 -10.972 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.629 -16.726 -10.978 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.488 -17.100 -13.212 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.368 -18.677 -12.457 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.124 -19.795 -13.410 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.795 -19.229 -13.313 1.00 0.00 H new ATOM 343 N GLY A 23 -4.443 -19.155 -8.416 1.00 0.00 N ATOM 344 CA GLY A 23 -3.335 -20.042 -8.063 1.00 0.00 C ATOM 345 C GLY A 23 -1.997 -19.313 -8.132 1.00 0.00 C ATOM 346 O GLY A 23 -0.951 -19.886 -7.822 1.00 0.00 O ATOM 0 H GLY A 23 -4.890 -18.697 -7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.486 -20.434 -7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.321 -20.897 -8.739 1.00 0.00 H new ATOM 350 N ARG A 24 -2.034 -18.043 -8.534 1.00 0.00 N ATOM 351 CA ARG A 24 -0.817 -17.233 -8.637 1.00 0.00 C ATOM 352 C ARG A 24 -0.657 -16.361 -7.395 1.00 0.00 C ATOM 353 O ARG A 24 -1.617 -15.744 -6.934 1.00 0.00 O ATOM 354 CB ARG A 24 -0.893 -16.338 -9.877 1.00 0.00 C ATOM 355 CG ARG A 24 -0.887 -17.204 -11.138 1.00 0.00 C ATOM 356 CD ARG A 24 -1.007 -16.307 -12.371 1.00 0.00 C ATOM 357 NE ARG A 24 -2.329 -15.691 -12.420 1.00 0.00 N ATOM 358 CZ ARG A 24 -2.652 -14.836 -13.384 1.00 0.00 C ATOM 359 NH1 ARG A 24 -1.781 -14.534 -14.308 1.00 0.00 N ATOM 360 NH2 ARG A 24 -3.842 -14.299 -13.406 1.00 0.00 N ATOM 0 H ARG A 24 -2.890 -17.552 -8.793 1.00 0.00 H new ATOM 0 HA ARG A 24 0.041 -17.901 -8.719 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.798 -15.731 -9.845 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.048 -15.649 -9.893 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.032 -17.788 -11.187 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.714 -17.914 -11.109 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.239 -15.534 -12.344 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.837 -16.893 -13.274 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.016 -15.921 -11.702 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.852 -14.955 -14.290 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.029 -13.877 -15.048 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.522 -14.536 -12.684 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.092 -13.642 -14.145 1.00 0.00 H new ATOM 374 N LEU A 25 0.558 -16.314 -6.854 1.00 0.00 N ATOM 375 CA LEU A 25 0.818 -15.511 -5.663 1.00 0.00 C ATOM 376 C LEU A 25 1.018 -14.045 -6.038 1.00 0.00 C ATOM 377 O LEU A 25 1.692 -13.724 -7.018 1.00 0.00 O ATOM 378 CB LEU A 25 2.066 -16.023 -4.932 1.00 0.00 C ATOM 379 CG LEU A 25 1.907 -17.513 -4.598 1.00 0.00 C ATOM 380 CD1 LEU A 25 3.190 -18.016 -3.930 1.00 0.00 C ATOM 381 CD2 LEU A 25 0.715 -17.720 -3.647 1.00 0.00 C ATOM 0 H LEU A 25 1.369 -16.816 -7.216 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.046 -15.597 -5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.948 -15.874 -5.554 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.221 -15.452 -4.017 1.00 0.00 H new ATOM 0 HG LEU A 25 1.724 -18.070 -5.517 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.084 -19.074 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.031 -17.880 -4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.369 -17.452 -3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.613 -18.781 -3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.884 -17.164 -2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.197 -17.362 -4.124 1.00 0.00 H new ATOM 393 N TRP A 26 0.439 -13.164 -5.234 1.00 0.00 N ATOM 394 CA TRP A 26 0.555 -11.725 -5.451 1.00 0.00 C ATOM 395 C TRP A 26 1.926 -11.235 -4.972 1.00 0.00 C ATOM 396 O TRP A 26 2.193 -11.204 -3.771 1.00 0.00 O ATOM 397 CB TRP A 26 -0.589 -11.009 -4.678 1.00 0.00 C ATOM 398 CG TRP A 26 -0.144 -9.681 -4.136 1.00 0.00 C ATOM 399 CD1 TRP A 26 0.553 -8.771 -4.837 1.00 0.00 C ATOM 400 CD2 TRP A 26 -0.371 -9.094 -2.817 1.00 0.00 C ATOM 401 NE1 TRP A 26 0.800 -7.673 -4.034 1.00 0.00 N ATOM 402 CE2 TRP A 26 0.249 -7.823 -2.779 1.00 0.00 C ATOM 403 CE3 TRP A 26 -1.037 -9.537 -1.658 1.00 0.00 C ATOM 404 CZ2 TRP A 26 0.212 -7.022 -1.637 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -1.077 -8.733 -0.508 1.00 0.00 C ATOM 406 CH2 TRP A 26 -0.451 -7.480 -0.496 1.00 0.00 C ATOM 0 H TRP A 26 -0.120 -13.421 -4.420 1.00 0.00 H new ATOM 0 HA TRP A 26 0.467 -11.497 -6.513 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.442 -10.865 -5.341 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.927 -11.643 -3.858 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.870 -8.880 -5.864 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.326 -6.852 -4.334 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.521 -10.503 -1.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.693 -6.055 -1.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.594 -9.083 0.373 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.481 -6.869 0.394 1.00 0.00 H new ATOM 417 N ALA A 27 2.774 -10.819 -5.906 1.00 0.00 N ATOM 418 CA ALA A 27 4.080 -10.298 -5.537 1.00 0.00 C ATOM 419 C ALA A 27 3.895 -8.998 -4.777 1.00 0.00 C ATOM 420 O ALA A 27 2.944 -8.276 -5.015 1.00 0.00 O ATOM 421 CB ALA A 27 4.942 -10.053 -6.773 1.00 0.00 C ATOM 0 H ALA A 27 2.583 -10.832 -6.908 1.00 0.00 H new ATOM 0 HA ALA A 27 4.587 -11.032 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.913 -9.663 -6.468 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.080 -10.990 -7.312 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.449 -9.330 -7.423 1.00 0.00 H new ATOM 427 N PHE A 28 4.784 -8.685 -3.858 1.00 0.00 N ATOM 428 CA PHE A 28 4.596 -7.465 -3.093 1.00 0.00 C ATOM 429 C PHE A 28 4.902 -6.252 -3.962 1.00 0.00 C ATOM 430 O PHE A 28 6.053 -5.930 -4.259 1.00 0.00 O ATOM 431 CB PHE A 28 5.492 -7.497 -1.850 1.00 0.00 C ATOM 432 CG PHE A 28 4.927 -6.592 -0.773 1.00 0.00 C ATOM 433 CD1 PHE A 28 4.913 -5.204 -0.954 1.00 0.00 C ATOM 434 CD2 PHE A 28 4.410 -7.146 0.408 1.00 0.00 C ATOM 435 CE1 PHE A 28 4.387 -4.372 0.043 1.00 0.00 C ATOM 436 CE2 PHE A 28 3.885 -6.314 1.402 1.00 0.00 C ATOM 437 CZ PHE A 28 3.873 -4.928 1.221 1.00 0.00 C ATOM 0 H PHE A 28 5.613 -9.232 -3.626 1.00 0.00 H new ATOM 0 HA PHE A 28 3.558 -7.392 -2.768 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.569 -8.517 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.501 -7.177 -2.112 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.308 -4.774 -1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.418 -8.217 0.550 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.378 -3.301 -0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.488 -6.743 2.310 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.468 -4.286 1.989 1.00 0.00 H new ATOM 447 N CYS A 29 3.809 -5.610 -4.379 1.00 0.00 N ATOM 448 CA CYS A 29 3.838 -4.434 -5.245 1.00 0.00 C ATOM 449 C CYS A 29 3.127 -3.274 -4.546 1.00 0.00 C ATOM 450 O CYS A 29 2.416 -3.483 -3.563 1.00 0.00 O ATOM 451 CB CYS A 29 3.114 -4.786 -6.536 1.00 0.00 C ATOM 452 SG CYS A 29 3.695 -6.410 -7.097 1.00 0.00 S ATOM 0 H CYS A 29 2.866 -5.898 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 29 4.864 -4.137 -5.460 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.036 -4.805 -6.373 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.308 -4.030 -7.297 1.00 0.00 H new ATOM 0 HG CYS A 29 3.099 -7.343 -6.416 1.00 0.00 H new ATOM 458 N CYS A 30 3.326 -2.059 -5.045 1.00 0.00 N ATOM 459 CA CYS A 30 2.697 -0.881 -4.445 1.00 0.00 C ATOM 460 C CYS A 30 3.220 -0.641 -3.033 1.00 0.00 C ATOM 461 O CYS A 30 2.698 -1.254 -2.117 1.00 0.00 O ATOM 462 CB CYS A 30 1.174 -1.049 -4.400 1.00 0.00 C ATOM 463 SG CYS A 30 0.594 -1.774 -5.952 1.00 0.00 S ATOM 464 OXT CYS A 30 4.133 0.156 -2.889 1.00 0.00 O ATOM 0 H CYS A 30 3.912 -1.861 -5.856 1.00 0.00 H new ATOM 0 HA CYS A 30 2.948 -0.021 -5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.894 -1.687 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.697 -0.083 -4.238 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.480 -1.155 -6.345 1.00 0.00 H new TER 470 CYS A 30